CID 168010312

Galeapeptin gp818

Structural Information

Molecular Formula
C40H66N8O10
SMILES
CC(C)CC(C(=O)NC(C(C)C)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(=O)NC(C)C(=O)O)NC(=O)C(C(C)O)NC(=O)C(C)N
InChI
InChI=1S/C40H66N8O10/c1-19(2)17-27(43-39(56)32(25(11)49)48-33(50)23(9)41)34(51)45-30(21(5)6)37(54)44-28(18-26-15-13-12-14-16-26)35(52)46-31(22(7)8)38(55)47-29(20(3)4)36(53)42-24(10)40(57)58/h12-16,19-25,27-32,49H,17-18,41H2,1-11H3,(H,42,53)(H,43,56)(H,44,54)(H,45,51)(H,46,52)(H,47,55)(H,48,50)(H,57,58)
InChIKey
KZIDNLOVZMPQGT-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

818.4902 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.49748 288.8
[M+Na]+ 841.47942 284.3
[M-H]- 817.48292 297.5
[M+NH4]+ 836.52402 291.7
[M+K]+ 857.45336 279.3
[M+H-H2O]+ 801.48746 265.6
[M+HCOO]- 863.48840 291.6
[M+CH3COO]- 877.50405 321.2
[M+Na-2H]- 839.46487 332.1
[M]+ 818.48965 335.2
[M]- 818.49075 335.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.